4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide

C14H19NO4S — CID 62335906

IUPAC4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
SMILESCC(O)CN(C)S(=O)(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C14H19NO4S/c1-12(17)11-15(2)20(18,19)14-8-6-13(7-9-14)5-3-4-10-16/h6-9,12,16-17H,4,10-11H2,1-2H3
InChIKeyPYJNTZOZPSMTQG-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.42
Rot. Bonds5

About 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide

4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide (PubChem CID 62335906) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
PubChem CID62335906
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
SMILESCC(O)CN(C)S(=O)(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C14H19NO4S/c1-12(17)11-15(2)20(18,19)14-8-6-13(7-9-14)5-3-4-10-16/h6-9,12,16-17H,4,10-11H2,1-2H3
InChIKeyPYJNTZOZPSMTQG-UHFFFAOYSA-N
XLogP0.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
N-butyl-N-ethyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822914
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 107650759
4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol
CID 62337947
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 116529206
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 55060733
N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 60824309
N-(2-hydroxypropyl)-N-methyl-4-[1-(methylamino)ethyl]benzenesulfonamide
CID 62337347
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60823191
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide (CID 62335906) is 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide is CC(O)CN(C)S(=O)(=O)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is PYJNTZOZPSMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-12(17)11-15(2)20(18,19)14-8-6-13(7-9-14)5-3-4-10-16/h6-9,12,16-17H,4,10-11H2,1-2H3.
What are the key properties of 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide?
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 62335906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).